./iterations/neb0_image03_iter30_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:51:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.233 0.480- 5 1.64 6 1.65
2 0.535 0.478 0.385- 6 1.65 8 1.66
3 0.333 0.377 0.660- 7 1.63 5 1.65
4 0.311 0.627 0.586- 18 0.97 7 1.64
5 0.332 0.240 0.568- 10 1.48 9 1.49 1 1.64 3 1.65
6 0.593 0.332 0.434- 11 1.50 12 1.50 2 1.65 1 1.65
7 0.274 0.523 0.707- 13 1.48 14 1.48 3 1.63 4 1.64
8 0.524 0.643 0.389- 17 1.47 15 1.47 16 1.48 2 1.66
9 0.327 0.120 0.655- 5 1.49
10 0.215 0.242 0.476- 5 1.48
11 0.665 0.250 0.329- 6 1.50
12 0.688 0.338 0.550- 6 1.50
13 0.128 0.510 0.719- 7 1.48
14 0.341 0.553 0.836- 7 1.48
15 0.390 0.704 0.379- 8 1.47
16 0.592 0.696 0.269- 8 1.48
17 0.575 0.683 0.521- 8 1.47
18 0.317 0.723 0.588- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469975400 0.232775530 0.479817260
0.535087240 0.477624900 0.385249910
0.332679060 0.377407010 0.659534780
0.311150280 0.626854530 0.586163470
0.331954300 0.240187000 0.567554400
0.593448940 0.331616140 0.433607640
0.274491330 0.522545930 0.707233040
0.523811070 0.643135910 0.389268770
0.326617430 0.119771220 0.655320260
0.215342630 0.241745180 0.475831430
0.664681140 0.250456010 0.329232180
0.688158010 0.338312090 0.550183300
0.127902750 0.510490680 0.719158720
0.340793540 0.553170950 0.836438190
0.390119780 0.704156170 0.378643090
0.591803350 0.696268850 0.268564760
0.575223560 0.682618090 0.520895690
0.316846290 0.723381780 0.588361090
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46997540 0.23277553 0.47981726
0.53508724 0.47762490 0.38524991
0.33267906 0.37740701 0.65953478
0.31115028 0.62685453 0.58616347
0.33195430 0.24018700 0.56755440
0.59344894 0.33161614 0.43360764
0.27449133 0.52254593 0.70723304
0.52381107 0.64313591 0.38926877
0.32661743 0.11977122 0.65532026
0.21534263 0.24174518 0.47583143
0.66468114 0.25045601 0.32923218
0.68815801 0.33831209 0.55018330
0.12790275 0.51049068 0.71915872
0.34079354 0.55317095 0.83643819
0.39011978 0.70415617 0.37864309
0.59180335 0.69626885 0.26856476
0.57522356 0.68261809 0.52089569
0.31684629 0.72338178 0.58836109
position of ions in cartesian coordinates (Angst):
4.69975400 2.32775530 4.79817260
5.35087240 4.77624900 3.85249910
3.32679060 3.77407010 6.59534780
3.11150280 6.26854530 5.86163470
3.31954300 2.40187000 5.67554400
5.93448940 3.31616140 4.33607640
2.74491330 5.22545930 7.07233040
5.23811070 6.43135910 3.89268770
3.26617430 1.19771220 6.55320260
2.15342630 2.41745180 4.75831430
6.64681140 2.50456010 3.29232180
6.88158010 3.38312090 5.50183300
1.27902750 5.10490680 7.19158720
3.40793540 5.53170950 8.36438190
3.90119780 7.04156170 3.78643090
5.91803350 6.96268850 2.68564760
5.75223560 6.82618090 5.20895690
3.16846290 7.23381780 5.88361090
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3679457E+03 (-0.1432355E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2773.49466692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06135929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00980633
eigenvalues EBANDS = -271.55482148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.94570539 eV
energy without entropy = 367.95551171 energy(sigma->0) = 367.94897416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639726E+03 (-0.3507803E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2773.49466692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06135929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145744
eigenvalues EBANDS = -635.53871799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97307264 eV
energy without entropy = 3.97161520 energy(sigma->0) = 3.97258683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9934707E+02 (-0.9901373E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2773.49466692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06135929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01750668
eigenvalues EBANDS = -734.90184126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37400139 eV
energy without entropy = -95.39150807 energy(sigma->0) = -95.37983695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4554330E+01 (-0.4542351E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2773.49466692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06135929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02192028
eigenvalues EBANDS = -739.46058504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.92833158 eV
energy without entropy = -99.95025186 energy(sigma->0) = -99.93563834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8706362E-01 (-0.8701805E-01)
number of electron 50.0000029 magnetization
augmentation part 2.6806991 magnetization
Broyden mixing:
rms(total) = 0.22279E+01 rms(broyden)= 0.22268E+01
rms(prec ) = 0.27410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2773.49466692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06135929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02141714
eigenvalues EBANDS = -739.54714552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01539520 eV
energy without entropy = -100.03681233 energy(sigma->0) = -100.02253424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8658311E+01 (-0.3063674E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1217752 magnetization
Broyden mixing:
rms(total) = 0.11653E+01 rms(broyden)= 0.11649E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2876.83183785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76934824
PAW double counting = 3106.02816626 -3044.45652822
entropy T*S EENTRO = 0.02562777
eigenvalues EBANDS = -632.74583417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35708394 eV
energy without entropy = -91.38271171 energy(sigma->0) = -91.36562653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8601854E+00 (-0.1816824E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0324931 magnetization
Broyden mixing:
rms(total) = 0.48296E+00 rms(broyden)= 0.48289E+00
rms(prec ) = 0.59349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1403 1.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2903.81797820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87937042
PAW double counting = 4738.07642697 -4676.63825705
entropy T*S EENTRO = 0.02466770
eigenvalues EBANDS = -606.87510245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49689859 eV
energy without entropy = -90.52156629 energy(sigma->0) = -90.50512115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4079233E+00 (-0.5903130E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0554636 magnetization
Broyden mixing:
rms(total) = 0.16534E+00 rms(broyden)= 0.16532E+00
rms(prec ) = 0.23067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.1833 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2919.29555818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12785830
PAW double counting = 5454.95864555 -5393.52741077
entropy T*S EENTRO = 0.02335977
eigenvalues EBANDS = -592.22984394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08897526 eV
energy without entropy = -90.11233503 energy(sigma->0) = -90.09676185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9354183E-01 (-0.1416712E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0590612 magnetization
Broyden mixing:
rms(total) = 0.43968E-01 rms(broyden)= 0.43945E-01
rms(prec ) = 0.91024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.3641 1.1108 1.1108 1.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2935.62544014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14720418
PAW double counting = 5745.22586040 -5683.85068855
entropy T*S EENTRO = 0.02327000
eigenvalues EBANDS = -576.76961334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99543343 eV
energy without entropy = -90.01870343 energy(sigma->0) = -90.00319010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8253661E-02 (-0.4894632E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0481608 magnetization
Broyden mixing:
rms(total) = 0.33412E-01 rms(broyden)= 0.33398E-01
rms(prec ) = 0.58064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
2.3436 2.3436 0.9328 1.1420 1.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2944.95331061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53177826
PAW double counting = 5782.92915070 -5721.56986405
entropy T*S EENTRO = 0.02294069
eigenvalues EBANDS = -567.80184877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98717977 eV
energy without entropy = -90.01012046 energy(sigma->0) = -89.99482666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4259817E-02 (-0.9246095E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0526559 magnetization
Broyden mixing:
rms(total) = 0.11917E-01 rms(broyden)= 0.11913E-01
rms(prec ) = 0.31532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
2.6437 2.2104 0.9566 1.2583 1.1809 1.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2946.33573803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46890640
PAW double counting = 5719.17075325 -5657.77070019
entropy T*S EENTRO = 0.02280445
eigenvalues EBANDS = -566.40143948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99143959 eV
energy without entropy = -90.01424404 energy(sigma->0) = -89.99904107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2903896E-02 (-0.4963594E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0547750 magnetization
Broyden mixing:
rms(total) = 0.13280E-01 rms(broyden)= 0.13275E-01
rms(prec ) = 0.23746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5459
2.7566 2.6014 0.9517 1.1714 1.1714 1.0843 1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2949.01146341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54997149
PAW double counting = 5723.16104714 -5661.75231564
entropy T*S EENTRO = 0.02275006
eigenvalues EBANDS = -563.81830714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99434348 eV
energy without entropy = -90.01709355 energy(sigma->0) = -90.00192684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3065620E-02 (-0.2058573E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0522190 magnetization
Broyden mixing:
rms(total) = 0.73084E-02 rms(broyden)= 0.73054E-02
rms(prec ) = 0.14791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
3.7828 2.3700 2.3700 0.9453 1.1003 1.1003 1.0327 1.0327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2950.16939634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55694127
PAW double counting = 5715.22725103 -5653.81771305
entropy T*S EENTRO = 0.02240170
eigenvalues EBANDS = -562.67086772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99740910 eV
energy without entropy = -90.01981080 energy(sigma->0) = -90.00487633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3555042E-02 (-0.1169365E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0514178 magnetization
Broyden mixing:
rms(total) = 0.60788E-02 rms(broyden)= 0.60773E-02
rms(prec ) = 0.93627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7431
4.5593 2.4599 2.4599 1.1688 1.1688 1.0939 0.8838 0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.68780338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59390774
PAW double counting = 5724.60503829 -5663.19376070
entropy T*S EENTRO = 0.02214419
eigenvalues EBANDS = -561.19446431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00096414 eV
energy without entropy = -90.02310834 energy(sigma->0) = -90.00834554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.2361287E-02 (-0.3356327E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0513620 magnetization
Broyden mixing:
rms(total) = 0.35904E-02 rms(broyden)= 0.35896E-02
rms(prec ) = 0.56472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
5.5735 2.7115 2.1867 1.7751 1.0489 1.0489 1.1352 1.1352 0.9629 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.99890223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59423744
PAW double counting = 5722.03897613 -5660.62903407
entropy T*S EENTRO = 0.02209524
eigenvalues EBANDS = -560.88467196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00332543 eV
energy without entropy = -90.02542067 energy(sigma->0) = -90.01069051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1559761E-02 (-0.5913446E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0531089 magnetization
Broyden mixing:
rms(total) = 0.35672E-02 rms(broyden)= 0.35642E-02
rms(prec ) = 0.48272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
6.1690 2.9954 2.5096 1.9352 1.0319 1.0319 1.1487 1.1487 1.0941 0.9447
0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.82263552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57436759
PAW double counting = 5716.43113585 -5655.01775840
entropy T*S EENTRO = 0.02207400
eigenvalues EBANDS = -561.04604274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00488519 eV
energy without entropy = -90.02695919 energy(sigma->0) = -90.01224319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.6878730E-03 (-0.1305999E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0525763 magnetization
Broyden mixing:
rms(total) = 0.16555E-02 rms(broyden)= 0.16550E-02
rms(prec ) = 0.20982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9727
6.7613 3.4614 2.4553 2.3021 1.4476 1.0831 1.0831 1.1442 1.1442 0.9379
0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.95792069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57949450
PAW double counting = 5720.39859425 -5658.98709835
entropy T*S EENTRO = 0.02199854
eigenvalues EBANDS = -560.91461533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00557306 eV
energy without entropy = -90.02757160 energy(sigma->0) = -90.01290591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3113211E-03 (-0.7217388E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0524676 magnetization
Broyden mixing:
rms(total) = 0.71017E-03 rms(broyden)= 0.70923E-03
rms(prec ) = 0.94896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
7.0932 3.8993 2.6374 2.1232 1.7282 1.0495 1.0495 0.9195 0.9195 1.0598
1.0598 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.91887275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57698979
PAW double counting = 5721.39513378 -5659.98342189
entropy T*S EENTRO = 0.02195226
eigenvalues EBANDS = -560.95163960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00588439 eV
energy without entropy = -90.02783664 energy(sigma->0) = -90.01320180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7964254E-04 (-0.7215786E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0523284 magnetization
Broyden mixing:
rms(total) = 0.61488E-03 rms(broyden)= 0.61470E-03
rms(prec ) = 0.81447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
7.5242 4.1088 2.6282 2.1597 2.1597 1.1072 1.1072 1.1763 1.1763 1.1076
1.1076 1.0794 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.93785500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57856446
PAW double counting = 5722.40183410 -5660.99051420
entropy T*S EENTRO = 0.02194341
eigenvalues EBANDS = -560.93391084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00596403 eV
energy without entropy = -90.02790744 energy(sigma->0) = -90.01327850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8015201E-04 (-0.1447459E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0522320 magnetization
Broyden mixing:
rms(total) = 0.50076E-03 rms(broyden)= 0.50055E-03
rms(prec ) = 0.64253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
7.6408 4.2133 2.6407 2.4336 2.0240 1.0959 1.0959 1.3843 1.1570 1.1570
0.9225 0.9356 0.9356 0.8266 0.8266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.92694540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57830109
PAW double counting = 5721.99056394 -5660.57920497
entropy T*S EENTRO = 0.02194683
eigenvalues EBANDS = -560.94467969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00604418 eV
energy without entropy = -90.02799101 energy(sigma->0) = -90.01335979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1125028E-04 (-0.4044507E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0522918 magnetization
Broyden mixing:
rms(total) = 0.35964E-03 rms(broyden)= 0.35952E-03
rms(prec ) = 0.45218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.7274 4.4071 2.6536 2.6536 2.0022 1.5172 1.1062 1.1062 1.0604 1.0604
1.1371 1.1371 0.9140 0.9158 0.9158 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.91553353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57769685
PAW double counting = 5721.79661766 -5660.38507841
entropy T*S EENTRO = 0.02194031
eigenvalues EBANDS = -560.95567234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00605543 eV
energy without entropy = -90.02799574 energy(sigma->0) = -90.01336887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1001001E-04 (-0.2706017E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0523352 magnetization
Broyden mixing:
rms(total) = 0.14211E-03 rms(broyden)= 0.14189E-03
rms(prec ) = 0.18151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.8123 4.7556 2.8829 2.5775 2.0916 1.5998 1.0340 1.0340 1.0373 1.0373
1.0985 1.0985 0.9399 0.9206 0.9206 1.0318 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.91001243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57734773
PAW double counting = 5721.60666636 -5660.19506167
entropy T*S EENTRO = 0.02193038
eigenvalues EBANDS = -560.96090983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00606544 eV
energy without entropy = -90.02799582 energy(sigma->0) = -90.01337557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5080946E-05 (-0.1254825E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0523352 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.21882283
-Hartree energ DENC = -2951.90852060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57721025
PAW double counting = 5721.38967077 -5659.97798439
entropy T*S EENTRO = 0.02193182
eigenvalues EBANDS = -560.96235239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00607052 eV
energy without entropy = -90.02800234 energy(sigma->0) = -90.01338113
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.5659 2 -79.6614 3 -79.5834 4 -79.7779 5 -93.0938
6 -93.0909 7 -92.9767 8 -92.6033 9 -39.7015 10 -39.6429
11 -39.4880 12 -39.4490 13 -39.5167 14 -39.6306 15 -39.5175
16 -39.5115 17 -39.6940 18 -44.2069
E-fermi : -5.6501 XC(G=0): -2.6295 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2988 2.00000
2 -23.9744 2.00000
3 -23.5773 2.00000
4 -23.2499 2.00000
5 -14.0947 2.00000
6 -13.4887 2.00000
7 -12.6914 2.00000
8 -11.5322 2.00000
9 -10.4601 2.00000
10 -10.0096 2.00000
11 -9.3754 2.00000
12 -9.3194 2.00000
13 -8.8458 2.00000
14 -8.6242 2.00000
15 -8.4004 2.00000
16 -8.2051 2.00000
17 -7.8426 2.00000
18 -7.2753 2.00000
19 -7.2150 2.00000
20 -6.9582 2.00000
21 -6.8256 2.00000
22 -6.2919 2.00006
23 -6.1119 2.00520
24 -5.9993 2.03316
25 -5.8014 1.95616
26 -0.0706 0.00000
27 0.1161 0.00000
28 0.4549 0.00000
29 0.6348 0.00000
30 0.8758 0.00000
31 1.2229 0.00000
32 1.3812 0.00000
33 1.4312 0.00000
34 1.6197 0.00000
35 1.8266 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.9748 2.00000
3 -23.5778 2.00000
4 -23.2504 2.00000
5 -14.0950 2.00000
6 -13.4890 2.00000
7 -12.6918 2.00000
8 -11.5327 2.00000
9 -10.4593 2.00000
10 -10.0099 2.00000
11 -9.3775 2.00000
12 -9.3200 2.00000
13 -8.8459 2.00000
14 -8.6234 2.00000
15 -8.4008 2.00000
16 -8.2055 2.00000
17 -7.8436 2.00000
18 -7.2763 2.00000
19 -7.2164 2.00000
20 -6.9602 2.00000
21 -6.8267 2.00000
22 -6.2932 2.00005
23 -6.1122 2.00517
24 -5.9946 2.03513
25 -5.8075 1.97346
26 -0.0170 0.00000
27 0.2151 0.00000
28 0.4605 0.00000
29 0.6808 0.00000
30 0.7704 0.00000
31 1.0316 0.00000
32 1.3025 0.00000
33 1.3843 0.00000
34 1.6864 0.00000
35 1.8477 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2993 2.00000
2 -23.9748 2.00000
3 -23.5778 2.00000
4 -23.2505 2.00000
5 -14.0938 2.00000
6 -13.4892 2.00000
7 -12.6946 2.00000
8 -11.5327 2.00000
9 -10.4556 2.00000
10 -10.0094 2.00000
11 -9.3753 2.00000
12 -9.3265 2.00000
13 -8.8449 2.00000
14 -8.6257 2.00000
15 -8.4024 2.00000
16 -8.2067 2.00000
17 -7.8442 2.00000
18 -7.2754 2.00000
19 -7.2123 2.00000
20 -6.9548 2.00000
21 -6.8249 2.00000
22 -6.2955 2.00005
23 -6.1117 2.00522
24 -6.0000 2.03289
25 -5.7980 1.94586
26 -0.0768 0.00000
27 0.1626 0.00000
28 0.3884 0.00000
29 0.6542 0.00000
30 0.9425 0.00000
31 1.0651 0.00000
32 1.1375 0.00000
33 1.5422 0.00000
34 1.6088 0.00000
35 1.6518 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2995 2.00000
2 -23.9748 2.00000
3 -23.5779 2.00000
4 -23.2503 2.00000
5 -14.0951 2.00000
6 -13.4889 2.00000
7 -12.6918 2.00000
8 -11.5328 2.00000
9 -10.4599 2.00000
10 -10.0101 2.00000
11 -9.3765 2.00000
12 -9.3193 2.00000
13 -8.8465 2.00000
14 -8.6245 2.00000
15 -8.4003 2.00000
16 -8.2055 2.00000
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18 -7.2761 2.00000
19 -7.2163 2.00000
20 -6.9590 2.00000
21 -6.8252 2.00000
22 -6.2930 2.00005
23 -6.1119 2.00521
24 -6.0004 2.03270
25 -5.8029 1.96049
26 -0.0371 0.00000
27 0.2203 0.00000
28 0.4558 0.00000
29 0.6266 0.00000
30 0.7732 0.00000
31 1.1782 0.00000
32 1.3383 0.00000
33 1.4359 0.00000
34 1.4901 0.00000
35 1.7814 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.9749 2.00000
3 -23.5778 2.00000
4 -23.2504 2.00000
5 -14.0938 2.00000
6 -13.4892 2.00000
7 -12.6946 2.00000
8 -11.5327 2.00000
9 -10.4545 2.00000
10 -10.0092 2.00000
11 -9.3769 2.00000
12 -9.3267 2.00000
13 -8.8445 2.00000
14 -8.6245 2.00000
15 -8.4022 2.00000
16 -8.2067 2.00000
17 -7.8448 2.00000
18 -7.2753 2.00000
19 -7.2129 2.00000
20 -6.9560 2.00000
21 -6.8255 2.00000
22 -6.2960 2.00005
23 -6.1113 2.00527
24 -5.9944 2.03522
25 -5.8036 1.96272
26 -0.0458 0.00000
27 0.2416 0.00000
28 0.5102 0.00000
29 0.5659 0.00000
30 0.8575 0.00000
31 1.1375 0.00000
32 1.2210 0.00000
33 1.2747 0.00000
34 1.4976 0.00000
35 1.6796 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.9747 2.00000
3 -23.5779 2.00000
4 -23.2504 2.00000
5 -14.0938 2.00000
6 -13.4890 2.00000
7 -12.6947 2.00000
8 -11.5328 2.00000
9 -10.4551 2.00000
10 -10.0097 2.00000
11 -9.3760 2.00000
12 -9.3260 2.00000
13 -8.8450 2.00000
14 -8.6256 2.00000
15 -8.4017 2.00000
16 -8.2066 2.00000
17 -7.8452 2.00000
18 -7.2753 2.00000
19 -7.2128 2.00000
20 -6.9547 2.00000
21 -6.8238 2.00000
22 -6.2961 2.00005
23 -6.1112 2.00528
24 -6.0002 2.03279
25 -5.7987 1.94821
26 -0.0366 0.00000
27 0.1882 0.00000
28 0.4271 0.00000
29 0.6952 0.00000
30 0.8700 0.00000
31 1.0210 0.00000
32 1.2248 0.00000
33 1.4264 0.00000
34 1.4818 0.00000
35 1.6783 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2993 2.00000
2 -23.9748 2.00000
3 -23.5777 2.00000
4 -23.2504 2.00000
5 -14.0950 2.00000
6 -13.4889 2.00000
7 -12.6918 2.00000
8 -11.5329 2.00000
9 -10.4589 2.00000
10 -10.0100 2.00000
11 -9.3780 2.00000
12 -9.3195 2.00000
13 -8.8459 2.00000
14 -8.6232 2.00000
15 -8.4003 2.00000
16 -8.2054 2.00000
17 -7.8448 2.00000
18 -7.2760 2.00000
19 -7.2166 2.00000
20 -6.9601 2.00000
21 -6.8257 2.00000
22 -6.2935 2.00005
23 -6.1116 2.00524
24 -5.9948 2.03504
25 -5.8083 1.97557
26 -0.0034 0.00000
27 0.2711 0.00000
28 0.5415 0.00000
29 0.6498 0.00000
30 0.8891 0.00000
31 0.9909 0.00000
32 1.2170 0.00000
33 1.3135 0.00000
34 1.5704 0.00000
35 1.6838 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2988 2.00000
2 -23.9744 2.00000
3 -23.5774 2.00000
4 -23.2500 2.00000
5 -14.0936 2.00000
6 -13.4888 2.00000
7 -12.6943 2.00000
8 -11.5324 2.00000
9 -10.4538 2.00000
10 -10.0091 2.00000
11 -9.3772 2.00000
12 -9.3260 2.00000
13 -8.8442 2.00000
14 -8.6240 2.00000
15 -8.4012 2.00000
16 -8.2061 2.00000
17 -7.8454 2.00000
18 -7.2745 2.00000
19 -7.2125 2.00000
20 -6.9553 2.00000
21 -6.8239 2.00000
22 -6.2960 2.00005
23 -6.1103 2.00537
24 -5.9942 2.03529
25 -5.8037 1.96295
26 -0.0154 0.00000
27 0.2579 0.00000
28 0.5017 0.00000
29 0.5935 0.00000
30 0.9769 0.00000
31 1.1532 0.00000
32 1.2074 0.00000
33 1.3032 0.00000
34 1.4830 0.00000
35 1.6509 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.658 -16.733 -0.050 -0.021 0.010 0.062 0.026 -0.012
-16.733 20.531 0.063 0.026 -0.012 -0.080 -0.033 0.016
-0.050 0.063 -10.231 0.014 -0.038 12.635 -0.019 0.051
-0.021 0.026 0.014 -10.229 0.061 -0.019 12.632 -0.082
0.010 -0.012 -0.038 0.061 -10.313 0.051 -0.082 12.744
0.062 -0.080 12.635 -0.019 0.051 -15.522 0.025 -0.068
0.026 -0.033 -0.019 12.632 -0.082 0.025 -15.517 0.110
-0.012 0.016 0.051 -0.082 12.744 -0.068 0.110 -15.669
total augmentation occupancy for first ion, spin component: 1
3.009 0.571 0.172 0.072 -0.032 0.070 0.029 -0.013
0.571 0.141 0.161 0.067 -0.032 0.032 0.013 -0.006
0.172 0.161 2.278 -0.024 0.071 0.290 -0.018 0.052
0.072 0.067 -0.024 2.287 -0.123 -0.018 0.288 -0.084
-0.032 -0.032 0.071 -0.123 2.449 0.052 -0.084 0.402
0.070 0.032 0.290 -0.018 0.052 0.041 -0.005 0.015
0.029 0.013 -0.018 0.288 -0.084 -0.005 0.042 -0.023
-0.013 -0.006 0.052 -0.084 0.402 0.015 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -79.54332 1202.70205 -142.94202 -83.49634 -63.80903 -648.45760
Hartree 712.64696 1560.43493 678.83434 -60.44131 -38.56326 -465.59197
E(xc) -204.60097 -203.32369 -204.58664 0.00473 -0.03883 -0.42388
Local -1227.74676 -3297.30975 -1132.47131 143.96642 101.33005 1101.24502
n-local 16.20797 15.72695 16.14358 -1.51323 -0.99499 0.41898
augment 8.22175 5.57181 8.28125 0.12863 0.12559 0.44349
Kinetic 766.23655 703.68507 767.64776 3.11713 2.13238 11.21052
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0447652 -4.9795789 -1.5599826 1.7660179 0.1819253 -1.1554463
in kB -1.6738992 -7.9781685 -2.4993688 2.8294738 0.2914766 -1.8512299
external PRESSURE = -4.0504788 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.416E+02 0.195E+03 0.621E+02 0.456E+02 -.215E+03 -.706E+02 -.411E+01 0.203E+02 0.841E+01 0.158E-03 -.437E-03 0.121E-03
-.559E+02 -.397E+02 0.138E+03 0.469E+02 0.366E+02 -.148E+03 0.911E+01 0.274E+01 0.994E+01 0.413E-03 0.198E-03 0.182E-03
0.328E+02 0.607E+02 -.145E+03 -.209E+02 -.632E+02 0.153E+03 -.119E+02 0.199E+01 -.848E+01 -.459E-04 0.729E-04 0.336E-03
0.706E+02 -.135E+03 0.256E+02 -.660E+02 0.114E+03 -.517E+02 -.453E+01 0.203E+02 0.261E+02 -.907E-04 0.428E-03 0.450E-03
0.117E+03 0.138E+03 -.151E+02 -.120E+03 -.141E+03 0.141E+02 0.236E+01 0.253E+01 0.122E+01 -.920E-05 0.216E-03 0.340E-03
-.168E+03 0.543E+02 0.375E+02 0.172E+03 -.573E+02 -.361E+02 -.358E+01 0.268E+01 -.127E+01 0.321E-03 -.620E-03 0.232E-03
0.958E+02 -.522E+02 -.156E+03 -.981E+02 0.527E+02 0.159E+03 0.226E+01 -.848E+00 -.265E+01 -.115E-04 -.313E-03 0.245E-03
-.404E+02 -.140E+03 0.569E+02 0.405E+02 0.145E+03 -.566E+02 -.890E-01 -.565E+01 -.540E+00 -.290E-05 0.870E-03 -.699E-05
0.110E+02 0.415E+02 -.279E+02 -.111E+02 -.439E+02 0.298E+02 0.113E+00 0.254E+01 -.185E+01 -.203E-04 -.482E-04 0.106E-04
0.453E+02 0.155E+02 0.269E+02 -.479E+02 -.155E+02 -.290E+02 0.250E+01 -.333E-01 0.198E+01 -.330E-04 -.647E-05 0.386E-04
-.333E+02 0.261E+02 0.338E+02 0.346E+02 -.274E+02 -.360E+02 -.148E+01 0.176E+01 0.207E+01 0.516E-04 -.775E-04 -.113E-04
-.444E+02 0.505E+01 -.288E+02 0.462E+02 -.462E+01 0.310E+02 -.194E+01 -.337E-01 -.237E+01 0.699E-04 -.189E-04 0.448E-04
0.505E+02 -.271E+01 -.178E+02 -.539E+02 0.249E+01 0.182E+02 0.321E+01 0.285E+00 -.227E+00 -.286E-04 -.331E-05 0.541E-04
-.932E+01 -.144E+02 -.486E+02 0.108E+02 0.152E+02 0.514E+02 -.144E+01 -.599E+00 -.278E+01 -.166E-04 0.225E-04 0.272E-04
0.248E+02 -.312E+02 0.250E+02 -.280E+02 0.324E+02 -.255E+02 0.289E+01 -.134E+01 0.209E+00 0.241E-04 0.904E-04 -.383E-05
-.211E+02 -.246E+02 0.352E+02 0.229E+02 0.258E+02 -.378E+02 -.135E+01 -.114E+01 0.259E+01 0.204E-04 0.939E-04 -.427E-04
-.297E+02 -.286E+02 -.259E+02 0.312E+02 0.297E+02 0.290E+02 -.106E+01 -.802E+00 -.294E+01 -.107E-04 0.834E-04 0.323E-04
0.495E+01 -.105E+03 -.564E+01 -.448E+01 0.113E+03 0.581E+01 -.555E+00 -.839E+01 0.705E-01 0.240E-04 0.222E-03 0.527E-04
-----------------------------------------------------------------------------------------------
0.953E+01 -.363E+02 -.294E+02 -.551E-13 0.426E-13 0.320E-13 -.954E+01 0.363E+02 0.294E+02 0.812E-03 0.771E-03 0.210E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69975 2.32776 4.79817 -0.124772 0.026385 -0.039491
5.35087 4.77625 3.85250 0.078921 -0.345833 -0.121401
3.32679 3.77407 6.59535 0.065779 -0.543168 -0.152063
3.11150 6.26855 5.86163 0.024373 0.078648 -0.049357
3.31954 2.40187 5.67554 -0.043480 0.356633 0.229721
5.93449 3.31616 4.33608 0.187658 -0.332615 0.152203
2.74491 5.22546 7.07233 -0.063036 -0.304946 0.088485
5.23811 6.43136 3.89269 0.027063 -0.269440 -0.203172
3.26617 1.19771 6.55320 0.040924 0.077828 0.038848
2.15343 2.41745 4.75831 -0.095166 0.019270 -0.073540
6.64681 2.50456 3.29232 -0.197267 0.479513 -0.172079
6.88158 3.38312 5.50183 -0.161554 0.398577 -0.103919
1.27903 5.10491 7.19159 -0.261709 0.067484 0.137865
3.40794 5.53171 8.36438 0.005607 0.186854 0.049547
3.90120 7.04156 3.78643 -0.325020 -0.188508 -0.255378
5.91803 6.96269 2.68565 0.457152 0.008439 0.035772
5.75224 6.82618 5.20896 0.470896 0.359714 0.198758
3.16846 7.23382 5.88361 -0.086369 -0.074833 0.239200
-----------------------------------------------------------------------------------
total drift: -0.005897 0.004963 0.007340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0060705216 eV
energy without entropy= -90.0280023385 energy(sigma->0) = -90.01338113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.970 0.006 4.215
2 1.230 2.972 0.004 4.205
3 1.232 2.981 0.004 4.217
4 1.240 2.969 0.009 4.218
5 0.671 0.956 0.305 1.932
6 0.666 0.945 0.301 1.912
7 0.673 0.970 0.312 1.956
8 0.688 0.981 0.206 1.874
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.154 0.001 0.000 0.155
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.152 0.001 0.000 0.153
17 0.154 0.001 0.000 0.155
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.954
User time (sec): 160.006
System time (sec): 0.948
Elapsed time (sec): 161.122
Maximum memory used (kb): 886068.
Average memory used (kb): N/A
Minor page faults: 180714
Major page faults: 0
Voluntary context switches: 4365